3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C11H21N3O6S — CID 11404512

IUPAC3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC/C(N)=N/CS(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21N3O6S/c1-7(12)13-6-21(18,19)5-8(9(15)16)14-10(17)20-11(2,3)4/h8H,5-6H2,1-4H3,(H2,12,13)(H,14,17)(H,15,16)
InChIKeyIAMHFBVPFVIBBR-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.29
Rot. Bonds6

About 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 11404512) has the molecular formula C11H21N3O6S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID11404512
Molecular FormulaC11H21N3O6S
Molecular Weight323.37 g/mol
Exact Mass323.12
IUPAC Name3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESC/C(N)=N/CS(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H21N3O6S/c1-7(12)13-6-21(18,19)5-8(9(15)16)14-10(17)20-11(2,3)4/h8H,5-6H2,1-4H3,(H2,12,13)(H,14,17)(H,15,16)
InChIKeyIAMHFBVPFVIBBR-UHFFFAOYSA-N
XLogP-0.29
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluorosulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139806912
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;tert-butyl N-[(3S)-1-[2-(1-aminoethylideneamino)ethylsulfanyl]-4-oxopentan-3-yl]carbamate;tetrahydrochloride
CID 157363231
(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate;hydrochloride
CID 2729004
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 11404512) is 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C/C(N)=N/CS(=O)(=O)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is IAMHFBVPFVIBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O6S/c1-7(12)13-6-21(18,19)5-8(9(15)16)14-10(17)20-11(2,3)4/h8H,5-6H2,1-4H3,(H2,12,13)(H,14,17)(H,15,16).
What are the key properties of 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 323.37 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-1-aminoethylideneamino]methylsulfonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 11404512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).